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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Π

	hartrees
Energy at 0K	-151.049817
Energy at 298.15K	-151.045936
HF Energy	-150.465979
Nuclear repulsion energy	46.632942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2233	2233	398.90
2	Σ	1172	1172	0.07
3	Π	477	477	72.28
3	Π	477	477	72.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.400
C2	0.000	0.000	-0.049
O3	0.000	0.000	1.087

	C1	C2	O3
C1		1.3507	2.4868
C2	1.3507		1.1361
O3	2.4868	1.1361

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: CBS-Q

States and conformations

State 1 (³Σ)

State 2 (¹Π)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.020043
Energy at 298.15K	-151.016205
HF Energy	-150.405155
Nuclear repulsion energy	46.552966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2273	2273	381.47
2	Σ	1217	1217	14.17
3	Π	551	551	19.07
3	Π	459	459	84.37

	C1	C2	O3
C1		1.3506	2.4921
C2	1.3506		1.1416
O3	2.4921	1.1416

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: CBS-Q

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)